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Rupintrivir

CAT: 0127-BUP05050-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05050-02Size:5 mg
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CAS Number
223537-30-2
Synonyms
AG-7088, AG7088, Rupintrivirvr
Purity
=95%
Smiles
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1

Chemical Information

Rupintrivir

Rupintrivir is a rhinovirus 3C protease inhibitor in development for use against human rhinoviral (HRV) infections. Rupintrivir was active against all 48 HRV serotypes tested in a cell protection assay in H1-HeLa cells. It is designed to combat colds caused by rhinovirus.

CAS Number223537-30-2
PubChem CID6440352
IUPAC Nameethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Molecular FormulaC31H39FN4O7
Molecular Weight598.7
XLogP3.1
Topological Polar Surface Area157
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Heavy Atom Count43
Formal Charge0
Complexity1010
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=C(C=C2)F)CC(=O)[C@H](C(C)C)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
InChIKey
CAYJBRBGZBCZKO-BHGBQCOSSA-N
Chemical Structure
2D Structure
2D structure of Rupintrivir
CAS: 223537-30-2
CID: 6440352
Formula: C31H39FN4O7
MW: 598.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight598.7
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Exact Mass598.28027776
Monoisotopic Mass598.28027776
Topological Polar Surface Area157 Ų
Heavy Atom Count43
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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